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NCID-ZINC06005906

 MMsINC code: MMs02515998
Type: Neutral
Formula: C18H24N4O
SMILES:   Oc1c(cc(N=Nc2ccccc2)cc1CN(C)C)CN(C)C
InChI:   InChI=1/C18H24N4O/c1-21(2)12-14-10-17(11-15(18(14)23)13-22(3)4)20-19-16-8-6-5-7-9-16/h5-11,23H,12-13H2,1-4H3/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.417 g/mol  logS: -2.65863  SlogP: 4.4636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533178  Sterimol/B1: 2.31273  Sterimol/B2: 2.40334  Sterimol/B3: 4.41548
  Sterimol/B4: 10.2231  Sterimol/L: 16.1576 
 
 Surface and Volume Properties
  Accessible surface: 613.202  Positive charged surface: 479.068  Negative charged surface: 134.135  Volume: 327.125
  Hydrophobic surface: 569.273  Hydrophilic surface: 43.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02515999
NCID-ZINC06005906